2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide

C23H25N6O2+ — CID 11895399

About 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide

2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide (PubChem CID 11895399) has the molecular formula C23H25N6O2+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide
• PubChem CID: 11895399
• Molecular Formula: C23H25N6O2+
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.20
• IUPAC Name: 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide
• SMILES: [H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N
• InChI: InChI=1S/C23H24N6O2/c1-2-8-29-9-7-17-18(10-24)22(28)23(13-25,14-26)21(19(17)11-29)15-3-5-16(6-4-15)31-12-20(27)30/h3-7,18-19,21,28H,2,8-9,11-12H2,1H3,(H2,27,30)/p+1/b28-22+/t18?,19-,21+/m0/s1
• InChIKey: SQDWJCCQQDJNQZ-NCZLGVMKSA-O
• XLogP: 0.69
• TPSA: 151.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide (CID 11895399) is 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide?

The canonical SMILES for 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide is [H]/N=C1\C(C#N)C2=CC[NH+](CCC)C[C@@H]2[C@@H](c2ccc(OCC(N)=O)cc2)C1(C#N)C#N.

What is the InChIKey of 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide?

The InChIKey is SQDWJCCQQDJNQZ-NCZLGVMKSA-O. The full InChI is InChI=1S/C23H24N6O2/c1-2-8-29-9-7-17-18(10-24)22(28)23(13-25,14-26)21(19(17)11-29)15-3-5-16(6-4-15)31-12-20(27)30/h3-7,18-19,21,28H,2,8-9,11-12H2,1H3,(H2,27,30)/p+1/b28-22+/t18?,19-,21+/m0/s1.

What are the key properties of 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide?

2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide has a molecular weight of 417.49 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(8S,8aR)-5,7,7-tricyano-6-imino-2-propyl-1,2,3,5,8,8a-hexahydroisoquinolin-2-ium-8-yl]phenoxy]acetamide is sourced from PubChem (CID 11895399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).